ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate

C14H22O3 — CID 21348826

IUPACethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate
SMILESCCOC(=O)CC(C)(O)CC1CC2C=CC1C2
InChIInChI=1S/C14H22O3/c1-3-17-13(15)9-14(2,16)8-12-7-10-4-5-11(12)6-10/h4-5,10-12,16H,3,6-9H2,1-2H3
InChIKeyYVOAYKLOPWIGSV-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.29
Rot. Bonds5

About ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate

ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate (PubChem CID 21348826) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate
PubChem CID21348826
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate
SMILESCCOC(=O)CC(C)(O)CC1CC2C=CC1C2
InChIInChI=1S/C14H22O3/c1-3-17-13(15)9-14(2,16)8-12-7-10-4-5-11(12)6-10/h4-5,10-12,16H,3,6-9H2,1-2H3
InChIKeyYVOAYKLOPWIGSV-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylpropan-2-ol
CID 58388555
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
CID 91136467
5-(2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;methoxymethane
CID 158426911
2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate
CID 162125941
ethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate
CID 42724674
2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate
CID 59977230
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate
CID 10616919
ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxylate
CID 98108430
2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 51777258
1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one
CID 59748221
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
CID 177453546

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate?
The IUPAC name of ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate (CID 21348826) is ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate?
The canonical SMILES for ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate is CCOC(=O)CC(C)(O)CC1CC2C=CC1C2.
What is the InChIKey of ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate?
The InChIKey is YVOAYKLOPWIGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-17-13(15)9-14(2,16)8-12-7-10-4-5-11(12)6-10/h4-5,10-12,16H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate?
ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate has a molecular weight of 238.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 21348826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).